# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 20:04:00 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(C(=O)N2CCCCCC2)c(NCc3occc3)n1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 74Y  74Y  (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone  ligand  46  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_74Y
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 74Y  C4   C  CR16  0  -0.152   2.5483  -1.8909  -0.1704
 74Y  C5   C  CR6   0  -0.207   1.5563  -1.1126  -0.7303
 74Y  C6   C  C     0   0.484   1.8634   0.1712  -1.4327
 74Y  C10  C  CH2   0  -0.430   0.9537   1.3634   1.3728
 74Y  C13  C  CH2   0  -0.473   1.8146   3.6390  -0.7084
 74Y  C15  C  CR6   0   0.499   0.2345  -1.6190  -0.6996
 74Y  C17  C  CH2   0  -0.405  -2.1846  -1.1710  -0.9869
 74Y  C20  C  CR15  0  -0.330  -3.5207   1.1493   1.5759
 74Y  C21  C  CR15  0  -0.006  -2.7419   0.2682   2.2443
 74Y  C1   C  CH3   0  -0.716   0.4789  -4.7733   1.1108
 74Y  C2   C  CR6   0   0.251   0.9083  -3.4966   0.4559
 74Y  C3   C  CR16  0  -0.385   2.2384  -3.1052   0.4299
 74Y  O7   O  O     0  -0.494   1.6757   0.2421  -2.6449
 74Y  N8   N  NT    0  -0.430   2.3248   1.1973  -0.6914
 74Y  C9   C  CH2   0  -0.334   2.3407   1.1783   0.7685
 74Y  C11  C  CH2   0  -0.432   0.3290   2.7386   1.1625
 74Y  C12  C  CH2   0  -0.436   0.3936   3.2895  -0.2623
 74Y  C14  C  CH2   0  -0.305   2.5959   2.4783  -1.3287
 74Y  N16  N  NH1   0  -0.672  -0.7890  -0.9438  -1.2912
 74Y  C18  C  CR5   0   0.358  -2.6721  -0.3428   0.1508
 74Y  C19  C  CR15  0  -0.378  -3.4727   0.7502   0.2045
 74Y  O22  O  O     0  -0.407  -2.2269  -0.6422   1.3913
 74Y  N23  N  N     0  -0.483  -0.0562  -2.7661  -0.0989
 74Y  H1   H  HCR6  0   0.272   3.5761  -1.5476  -0.1916
 74Y  H2   H  HCH2  0   0.230   0.2944   0.5954   0.9630
 74Y  H3   H  HCH2  0   0.234   1.0188   1.1589   2.4447
 74Y  H4   H  HCH2  0   0.250   1.7903   4.4370  -1.4535
 74Y  H5   H  HCH2  0   0.228   2.3607   4.0480   0.1462
 74Y  H6   H  HCH2  0   0.278  -2.7743  -0.9153  -1.8672
 74Y  H8   H  HCR5  0   0.276  -2.4752   0.1639   3.2835
 74Y  H9   H  HCH3  0   0.250  -0.0037  -5.4334   0.3885
 74Y  H10  H  HCH3  0   0.242   1.3202  -5.3054   1.5505
 74Y  H11  H  HCH3  0   0.250  -0.2492  -4.5739   1.8982
 74Y  H12  H  HCR6  0   0.256   3.0091  -3.7192   0.8743
 74Y  H13  H  HCH2  0   0.261   3.0180   1.9691   1.0963
 74Y  H14  H  HCH2  0   0.271   2.7761   0.2491   1.1296
 74Y  H15  H  HCH2  0   0.234  -0.7152   2.6869   1.4813
 74Y  H16  H  HCH2  0   0.215   0.8170   3.4624   1.8238
 74Y  H17  H  HCH2  0   0.237  -0.2164   4.1948  -0.2973
 74Y  H18  H  HCH2  0   0.215  -0.0716   2.5924  -0.9682
 74Y  H19  H  HCH2  0   0.257   2.3388   2.3831  -2.3798
 74Y  H20  H  HCH2  0   0.249   3.6685   2.6852  -1.2751
 74Y  H21  H  HCR5  0   0.260  -3.9648   1.2180  -0.6334
 74Y  H22  H  HCH2  0   0.272  -2.3351  -2.2323  -0.7939
 74Y  H23  H  HNH1  0   0.390  -0.5811  -0.0653  -1.7346
 74Y  H7   H  HCR5  0   0.260  -4.0595   1.9802   2.0013

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 74Y  C1   C2   single    1.498  0.020  1.498
 74Y  C3   C2   aromatic  1.387  0.020  1.387
 74Y  C3   C4   aromatic  1.390  0.020  1.390
 74Y  C10  C11  single    1.525  0.020  1.525
 74Y  C10  C9   single    1.524  0.020  1.524
 74Y  C11  C12  single    1.529  0.020  1.529
 74Y  C2   N23  aromatic  1.331  0.020  1.331
 74Y  C4   C5   aromatic  1.380  0.020  1.380
 74Y  C12  C13  single    1.530  0.020  1.530
 74Y  C9   N8   single    1.460  0.020  1.460
 74Y  N23  C15  aromatic  1.327  0.020  1.327
 74Y  C5   C15  aromatic  1.416  0.020  1.416
 74Y  C5   C6   single    1.495  0.020  1.495
 74Y  C15  N16  single    1.361  0.020  1.361
 74Y  N8   C6   single    1.347  0.020  1.347
 74Y  N8   C14  single    1.456  0.020  1.456
 74Y  C13  C14  single    1.531  0.020  1.531
 74Y  C6   O7   double    1.229  0.020  1.229
 74Y  N16  C17  single    1.446  0.020  1.446
 74Y  C17  C18  single    1.489  0.020  1.489
 74Y  C18  C19  aromatic  1.356  0.020  1.356
 74Y  C18  O22  aromatic  1.352  0.020  1.352
 74Y  C19  C20  aromatic  1.429  0.020  1.429
 74Y  O22  C21  aromatic  1.350  0.020  1.350
 74Y  C20  C21  aromatic  1.353  0.020  1.353
 74Y  C4   H1   single    0.930  0.020  1.080
 74Y  C10  H2   single    0.970  0.020  1.090
 74Y  C10  H3   single    0.970  0.020  1.090
 74Y  C13  H4   single    0.970  0.020  1.090
 74Y  C13  H5   single    0.970  0.020  1.090
 74Y  C17  H6   single    0.970  0.020  1.090
 74Y  C20  H7   single    0.930  0.020  1.080
 74Y  C21  H8   single    0.930  0.020  1.080
 74Y  C1   H9   single    0.970  0.020  1.090
 74Y  C1   H10  single    0.970  0.020  1.090
 74Y  C1   H11  single    0.970  0.020  1.090
 74Y  C3   H12  single    0.930  0.020  1.080
 74Y  C9   H13  single    0.970  0.020  1.090
 74Y  C9   H14  single    0.970  0.020  1.090
 74Y  C11  H15  single    0.970  0.020  1.090
 74Y  C11  H16  single    0.970  0.020  1.090
 74Y  C12  H17  single    0.970  0.020  1.090
 74Y  C12  H18  single    0.970  0.020  1.090
 74Y  C14  H19  single    0.970  0.020  1.090
 74Y  C14  H20  single    0.970  0.020  1.090
 74Y  C19  H21  single    0.930  0.020  1.080
 74Y  C17  H22  single    0.970  0.020  1.090
 74Y  N16  H23  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 74Y  H1   C4   C3   119.78  3.000
 74Y  H1   C4   C5   119.69  3.000
 74Y  C3   C4   C5   120.53  3.000
 74Y  C15  C5   C6   120.60  3.000
 74Y  C6   C5   C4   121.82  3.000
 74Y  C15  C5   C4   117.44  3.000
 74Y  N8   C6   O7   123.45  3.000
 74Y  O7   C6   C5   118.79  3.000
 74Y  N8   C6   C5   117.76  3.000
 74Y  H3   C10  H2   105.80  3.000
 74Y  H3   C10  C11  109.17  3.000
 74Y  H2   C10  C11  109.58  3.000
 74Y  H3   C10  C9   108.17  3.000
 74Y  H2   C10  C9   108.37  3.000
 74Y  C11  C10  C9   115.32  3.000
 74Y  H5   C13  H4   105.73  3.000
 74Y  H5   C13  C14  110.20  3.000
 74Y  H4   C13  C14  106.79  3.000
 74Y  H5   C13  C12  108.75  3.000
 74Y  H4   C13  C12  110.20  3.000
 74Y  C14  C13  C12  114.78  3.000
 74Y  N23  C15  N16  117.44  3.000
 74Y  N16  C15  C5   121.00  3.000
 74Y  N23  C15  C5   121.56  3.000
 74Y  H22  C17  H6   107.27  3.000
 74Y  H22  C17  C18  111.18  3.000
 74Y  H6   C17  C18  108.02  3.000
 74Y  H22  C17  N16  108.89  3.000
 74Y  H6   C17  N16  108.37  3.000
 74Y  C18  C17  N16  112.90  3.000
 74Y  H7   C20  C19  127.65  3.000
 74Y  H7   C20  C21  126.51  3.000
 74Y  C19  C20  C21  105.84  3.000
 74Y  H8   C21  O22  116.72  3.000
 74Y  H8   C21  C20  132.99  3.000
 74Y  O22  C21  C20  110.29  3.000
 74Y  H11  C1   H10  108.28  3.000
 74Y  H11  C1   H9   107.05  3.000
 74Y  H10  C1   H9   108.28  3.000
 74Y  H11  C1   C2   110.56  3.000
 74Y  H10  C1   C2   111.83  3.000
 74Y  H9   C1   C2   110.68  3.000
 74Y  N23  C2   C3   122.16  3.000
 74Y  N23  C2   C1   116.25  3.000
 74Y  C3   C2   C1   121.59  3.000
 74Y  H12  C3   C2   121.05  3.000
 74Y  H12  C3   C4   121.00  3.000
 74Y  C2   C3   C4   117.94  3.000
 74Y  C14  N8   C9   116.55  3.000
 74Y  C14  N8   C6   119.53  3.000
 74Y  C9   N8   C6   122.95  3.000
 74Y  H14  C9   H13  105.71  3.000
 74Y  H14  C9   N8   110.32  3.000
 74Y  H13  C9   N8   107.31  3.000
 74Y  H14  C9   C10  109.66  3.000
 74Y  H13  C9   C10  110.95  3.000
 74Y  N8   C9   C10  112.64  3.000
 74Y  H16  C11  H15  106.31  3.000
 74Y  H16  C11  C12  107.80  3.000
 74Y  H15  C11  C12  109.21  3.000
 74Y  H16  C11  C10  109.28  3.000
 74Y  H15  C11  C10  107.97  3.000
 74Y  C12  C11  C10  115.86  3.000
 74Y  H18  C12  H17  105.64  3.000
 74Y  H18  C12  C11  110.68  3.000
 74Y  H17  C12  C11  107.76  3.000
 74Y  H18  C12  C13  110.60  3.000
 74Y  H17  C12  C13  108.66  3.000
 74Y  C11  C12  C13  113.16  3.000
 74Y  H20  C14  H19  107.22  3.000
 74Y  H20  C14  N8   109.12  3.000
 74Y  H19  C14  N8   107.60  3.000
 74Y  H20  C14  C13  109.71  3.000
 74Y  H19  C14  C13  109.75  3.000
 74Y  N8   C14  C13  113.25  3.000
 74Y  H23  N16  C17  115.44  3.000
 74Y  H23  N16  C15  117.99  3.000
 74Y  C17  N16  C15  123.78  3.000
 74Y  O22  C18  C19  109.68  3.000
 74Y  O22  C18  C17  118.04  3.000
 74Y  C19  C18  C17  132.21  3.000
 74Y  H21  C19  C18  126.04  3.000
 74Y  H21  C19  C20  127.53  3.000
 74Y  C18  C19  C20  106.43  3.000
 74Y  C18  O22  C21  107.76  3.000
 74Y  C2   N23  C15  120.29  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 74Y  CONST_01  N23  C2   C3   C4      0.00   0.0  0
 74Y  CONST_02  N23  C15  C5   C4      0.00   0.0  0
 74Y  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 74Y  CONST_04  C2   N23  C15  C5      0.00   0.0  0
 74Y  CONST_05  C3   C2   N23  C15     0.00   0.0  0
 74Y  CONST_06  C3   C4   C5   C15     0.00   0.0  0
 74Y  CONST_07  O22  C18  C19  C20     0.00   0.0  0
 74Y  CONST_08  C18  O22  C21  C20     0.00   0.0  0
 74Y  CONST_09  C19  C18  O22  C21     0.00   0.0  0
 74Y  CONST_10  C18  C19  C20  C21     0.00   0.0  0
 74Y  CONST_11  O22  C21  C20  C19     0.00   0.0  0
 74Y  CONST_12  C1   C2   C3   C4    180.00   0.0  0
 74Y  CONST_13  N16  C15  C5   C4    180.00   0.0  0
 74Y  CONST_14  C3   C4   C5   C6    180.00   0.0  0
 74Y  CONST_15  N23  C15  C5   C6    180.00   0.0  0
 74Y  CONST_16  C1   C2   N23  C15   180.00   0.0  0
 74Y  CONST_17  C20  C19  C18  C17   180.00   0.0  0
 74Y  CONST_18  C21  O22  C18  C17   180.00   0.0  0
 74Y  CONST_19  N16  C15  N23  C2    180.00   0.0  0
 74Y  CONST_20  H12  C3   C4   C5    180.00   0.0  0
 74Y  CONST_21  H1   C4   C5   C15   180.00   0.0  0
 74Y  CONST_22  H21  C19  C20  C21   180.00   0.0  0
 74Y  CONST_23  H7   C20  C19  C18   180.00   0.0  0
 74Y  CONST_24  H8   C21  O22  C18   180.00   0.0  0
 74Y  CONST_27  H23  N16  C15  C5      0.00   0.0  0
 74Y  Var_01    N8   C6   C5   C4    -67.69  30.0  2
 74Y  Var_02    C18  C17  N16  C15    88.02  30.0  3
 74Y  Var_03    C19  C18  C17  N16   106.16  30.0  2
 74Y  Var_04    H9   C1   C2   C3   -119.93  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 74Y  plan-1  C17  0.020
 74Y  plan-1  C20  0.020
 74Y  plan-1  C21  0.020
 74Y  plan-1  C18  0.020
 74Y  plan-1  C19  0.020
 74Y  plan-1  O22  0.020
 74Y  plan-1  H8   0.020
 74Y  plan-1  H21  0.020
 74Y  plan-1  H7   0.020
 74Y  plan-2  C4   0.020
 74Y  plan-2  C5   0.020
 74Y  plan-2  C6   0.020
 74Y  plan-2  C15  0.020
 74Y  plan-2  C1   0.020
 74Y  plan-2  C2   0.020
 74Y  plan-2  C3   0.020
 74Y  plan-2  N16  0.020
 74Y  plan-2  N23  0.020
 74Y  plan-2  H1   0.020
 74Y  plan-2  H12  0.020
 74Y  plan-3  C5   0.020
 74Y  plan-3  C6   0.020
 74Y  plan-3  O7   0.020
 74Y  plan-3  N8   0.020
 74Y  plan-3  C9   0.020
 74Y  plan-3  C14  0.020
 74Y  plan-4  C15  0.020
 74Y  plan-4  C17  0.020
 74Y  plan-4  N16  0.020
 74Y  plan-4  H23  0.020

